GENERAL INFO

Title: 000112941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -937.493838137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5600 4.3902 0.1096 5.6533

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2060 -132.0584 -117.7877 -3.7474 -2.8620 1.5701

JOB |

Energies

Energy Value Units
SCF Done: -937.493801040 Eh
Zero-point correction 0.313863 Eh
Thermal correction to Energy 0.334215 Eh
Thermal correction to Enthalpy 0.335159 Eh
Thermal correction to Gibbs Free Energy 0.262020 Eh
Sum of electronic and zero-point Energies -937.179938 Eh
Sum of electronic and thermal Energies -937.159586 Eh
Sum of electronic and thermal Enthalpies -937.158642 Eh
Sum of electronic and thermal Free Energies -937.231781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5746 -4.3589 -0.4220 5.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1332 -132.8997 -117.9423 3.8293 0.1700 -0.9184

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